(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C27H33N3O4 — CID 100562188

IUPAC(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O4/c1-4-16-28-25(32)23(5-2)30(18-20-14-12-19(3)13-15-20)24(31)11-8-17-29-26(33)21-9-6-7-10-22(21)27(29)34/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)/t23-/m0/s1
InChIKeyANOCFUPKOGUMBO-QHCPKHFHSA-N
MW463.58 g/mol
LogP3.70
Rot. Bonds11

About (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100562188) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100562188
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O4/c1-4-16-28-25(32)23(5-2)30(18-20-14-12-19(3)13-15-20)24(31)11-8-17-29-26(33)21-9-6-7-10-22(21)27(29)34/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)/t23-/m0/s1
InChIKeyANOCFUPKOGUMBO-QHCPKHFHSA-N
XLogP3.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
(2R)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100684972
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132945545
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132675366
(2S)-N-[(2S)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714248
2-[butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132650769
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192256
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100685555
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100562188) is (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ANOCFUPKOGUMBO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-16-28-25(32)23(5-2)30(18-20-14-12-19(3)13-15-20)24(31)11-8-17-29-26(33)21-9-6-7-10-22(21)27(29)34/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 463.58 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100562188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).